NP-MRD: Showing NP-Card for petiolin G (NP0038475)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 21:09:12 UTC

Updated at

2021-06-30 00:11:17 UTC

NP-MRD ID

NP0038475

Secondary Accession Numbers

None

Natural Product Identification

Common Name

petiolin G

Provided By

JEOL Database JEOL Logo

Description

Petiolin G belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. petiolin G is found in Hypericum pseudopetiolatum and Hypericum pseudopetiolatum var. kiusianum. petiolin G was first documented in 2019 (PMID: 31229788). Based on a literature review very few articles have been published on Petiolin G.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123093D          

 54 56  0  0  0  0            999 V2000
   -3.2183   -0.2901    4.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299   -1.0851    3.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982   -2.2414    3.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487   -0.3671    2.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305   -0.9844    1.2670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8036    0.1632    0.2920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0246    1.0510    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -0.2914   -0.9855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -1.1333   -0.9353 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9362   -0.4442   -0.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582    0.4308   -1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    0.0466   -2.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744    0.9585   -3.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225    0.5298   -4.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    2.2565   -2.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797    2.6330   -1.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482    3.9344   -1.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837    1.7182   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890    2.1839    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441    3.3586    0.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355    1.3332    1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890    0.3141    1.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658   -0.4584    3.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925   -1.4584    3.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -0.2185    4.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    0.8227    4.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    1.0514    5.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.6040    2.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -2.3740   -0.0660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4471   -3.2329   -0.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626   -1.9904    1.3321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3302   -3.2303    1.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019    0.7371    4.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284   -0.7306    5.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.3014    5.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482   -1.4964    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0287    0.8050    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7775    1.8613   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893    1.4943    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389    0.4805   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396   -1.4841   -1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828   -0.9627   -2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325    1.2678   -5.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074    2.9809   -3.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395    4.1388   -0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716    0.1066    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399   -1.9120    3.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -0.8158    5.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422    1.9036    4.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    2.4141    2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499   -2.9670    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642   -3.8908    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458   -1.5625    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105   -3.0750    2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  9 29  1  0  0  0  0
 21 19  1  0  0  0  0
 19 18  1  0  0  0  0
  9 10  1  0  0  0  0
 19 20  2  0  0  0  0
  6  7  1  0  0  0  0
 23 24  1  0  0  0  0
  5  4  1  0  0  0  0
 26 27  1  0  0  0  0
 31 32  1  0  0  0  0
 18 11  1  0  0  0  0
 11 12  2  0  0  0  0
 29 31  1  0  0  0  0
 12 13  1  0  0  0  0
 23 25  2  0  0  0  0
 13 15  2  0  0  0  0
 31  5  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 25 26  1  0  0  0  0
 16 17  1  0  0  0  0
  5  6  1  0  0  0  0
 13 14  1  0  0  0  0
 11 10  1  0  0  0  0
 26 28  2  0  0  0  0
  4  2  1  0  0  0  0
  6  8  1  0  0  0  0
  2  1  1  0  0  0  0
 28 21  1  0  0  0  0
  2  3  2  0  0  0  0
 29 30  1  0  0  0  0
 30 52  1  0  0  0  0
 29 51  1  1  0  0  0
  6 37  1  1  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  9 41  1  6  0  0  0
  5 36  1  6  0  0  0
 31 53  1  1  0  0  0
 32 54  1  0  0  0  0
 25 48  1  0  0  0  0
 28 50  1  0  0  0  0
 22 46  1  0  0  0  0
 24 47  1  0  0  0  0
 27 49  1  0  0  0  0
 12 42  1  0  0  0  0
 15 44  1  0  0  0  0
 17 45  1  0  0  0  0
 14 43  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
   -3.2183   -0.2901    4.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299   -1.0851    3.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982   -2.2414    3.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487   -0.3671    2.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305   -0.9844    1.2670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8036    0.1632    0.2920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0246    1.0510    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -0.2914   -0.9855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -1.1333   -0.9353 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9362   -0.4442   -0.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582    0.4308   -1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    0.0466   -2.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744    0.9585   -3.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225    0.5298   -4.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    2.2565   -2.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797    2.6330   -1.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482    3.9344   -1.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837    1.7182   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890    2.1839    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441    3.3586    0.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355    1.3332    1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890    0.3141    1.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658   -0.4584    3.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925   -1.4584    3.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -0.2185    4.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    0.8227    4.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    1.0514    5.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.6040    2.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -2.3740   -0.0660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4471   -3.2329   -0.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626   -1.9904    1.3321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3302   -3.2303    1.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019    0.7371    4.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284   -0.7306    5.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.3014    5.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482   -1.4964    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0287    0.8050    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7775    1.8613   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893    1.4943    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389    0.4805   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396   -1.4841   -1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828   -0.9627   -2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325    1.2678   -5.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074    2.9809   -3.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395    4.1388   -0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716    0.1066    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399   -1.9120    3.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -0.8158    5.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422    1.9036    4.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    2.4141    2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499   -2.9670    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642   -3.8908    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458   -1.5625    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105   -3.0750    2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
 21 22  2  0
 22 23  1  0
  9 29  1  0
 21 19  1  0
 19 18  1  0
  9 10  1  0
 19 20  2  0
  6  7  1  0
 23 24  1  0
  5  4  1  0
 26 27  1  0
 31 32  1  0
 18 11  1  0
 11 12  2  0
 29 31  1  0
 12 13  1  0
 23 25  2  0
 13 15  2  0
 31  5  1  0
 15 16  1  0
 16 18  2  0
 25 26  1  0
 16 17  1  0
  5  6  1  0
 13 14  1  0
 11 10  1  0
 26 28  2  0
  4  2  1  0
  6  8  1  0
  2  1  1  0
 28 21  1  0
  2  3  2  0
 29 30  1  0
 30 52  1  0
 29 51  1  1
  6 37  1  1
  7 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  6
  5 36  1  6
 31 53  1  1
 32 54  1  0
 25 48  1  0
 28 50  1  0
 22 46  1  0
 24 47  1  0
 27 49  1  0
 12 42  1  0
 15 44  1  0
 17 45  1  0
 14 43  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END


  Mrv1652306202123093D          

 54 56  0  0  0  0            999 V2000
   -3.2183   -0.2901    4.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299   -1.0851    3.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982   -2.2414    3.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487   -0.3671    2.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305   -0.9844    1.2670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8036    0.1632    0.2920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0246    1.0510    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -0.2914   -0.9855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -1.1333   -0.9353 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9362   -0.4442   -0.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582    0.4308   -1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    0.0466   -2.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744    0.9585   -3.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225    0.5298   -4.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    2.2565   -2.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797    2.6330   -1.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482    3.9344   -1.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837    1.7182   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890    2.1839    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441    3.3586    0.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355    1.3332    1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890    0.3141    1.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658   -0.4584    3.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925   -1.4584    3.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -0.2185    4.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    0.8227    4.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    1.0514    5.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.6040    2.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -2.3740   -0.0660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4471   -3.2329   -0.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626   -1.9904    1.3321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3302   -3.2303    1.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019    0.7371    4.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284   -0.7306    5.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.3014    5.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482   -1.4964    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0287    0.8050    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7775    1.8613   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893    1.4943    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389    0.4805   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396   -1.4841   -1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828   -0.9627   -2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325    1.2678   -5.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074    2.9809   -3.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395    4.1388   -0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716    0.1066    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399   -1.9120    3.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -0.8158    5.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422    1.9036    4.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    2.4141    2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499   -2.9670    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642   -3.8908    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458   -1.5625    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105   -3.0750    2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  9 29  1  0  0  0  0
 21 19  1  0  0  0  0
 19 18  1  0  0  0  0
  9 10  1  0  0  0  0
 19 20  2  0  0  0  0
  6  7  1  0  0  0  0
 23 24  1  0  0  0  0
  5  4  1  0  0  0  0
 26 27  1  0  0  0  0
 31 32  1  0  0  0  0
 18 11  1  0  0  0  0
 11 12  2  0  0  0  0
 29 31  1  0  0  0  0
 12 13  1  0  0  0  0
 23 25  2  0  0  0  0
 13 15  2  0  0  0  0
 31  5  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 25 26  1  0  0  0  0
 16 17  1  0  0  0  0
  5  6  1  0  0  0  0
 13 14  1  0  0  0  0
 11 10  1  0  0  0  0
 26 28  2  0  0  0  0
  4  2  1  0  0  0  0
  6  8  1  0  0  0  0
  2  1  1  0  0  0  0
 28 21  1  0  0  0  0
  2  3  2  0  0  0  0
 29 30  1  0  0  0  0
 30 52  1  0  0  0  0
 29 51  1  1  0  0  0
  6 37  1  1  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  9 41  1  6  0  0  0
  5 36  1  6  0  0  0
 31 53  1  1  0  0  0
 32 54  1  0  0  0  0
 25 48  1  0  0  0  0
 28 50  1  0  0  0  0
 22 46  1  0  0  0  0
 24 47  1  0  0  0  0
 27 49  1  0  0  0  0
 12 42  1  0  0  0  0
 15 44  1  0  0  0  0
 17 45  1  0  0  0  0
 14 43  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038475

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C(O[H])=C1[H])C(=O)C1=C(O[H])C([H])=C(O[H])C([H])=C1O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O11/c1-8-20(31-9(2)22)18(28)19(29)21(30-8)32-15-7-13(25)6-14(26)16(15)17(27)10-3-11(23)5-12(24)4-10/h3-8,18-21,23-26,28-29H,1-2H3/t8-,18-,19+,20-,21-/m0/s1

> <INCHI_KEY>
SWBFCDGWUODLEJ-YKTMWWCPSA-N

> <FORMULA>
C21H22O11

> <MOLECULAR_WEIGHT>
450.396

> <EXACT_MASS>
450.116211528

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.21858578495028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6S)-6-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-4,5-dihydroxy-2-methyloxan-3-yl acetate

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
1.7847395286666665

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.369410793670168

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.0950083928749965

> <JCHEM_PKA_STRONGEST_BASIC>
-3.691608475552963

> <JCHEM_POLAR_SURFACE_AREA>
183.21

> <JCHEM_REFRACTIVITY>
106.29020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6S)-6-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-4,5-dihydroxy-2-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
   -3.2183   -0.2901    4.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299   -1.0851    3.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982   -2.2414    3.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487   -0.3671    2.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305   -0.9844    1.2670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8036    0.1632    0.2920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0246    1.0510    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -0.2914   -0.9855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -1.1333   -0.9353 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9362   -0.4442   -0.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582    0.4308   -1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    0.0466   -2.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744    0.9585   -3.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225    0.5298   -4.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    2.2565   -2.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797    2.6330   -1.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482    3.9344   -1.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837    1.7182   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890    2.1839    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441    3.3586    0.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355    1.3332    1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890    0.3141    1.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658   -0.4584    3.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925   -1.4584    3.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -0.2185    4.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    0.8227    4.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    1.0514    5.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.6040    2.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -2.3740   -0.0660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4471   -3.2329   -0.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626   -1.9904    1.3321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3302   -3.2303    1.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019    0.7371    4.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284   -0.7306    5.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.3014    5.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482   -1.4964    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0287    0.8050    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7775    1.8613   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893    1.4943    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389    0.4805   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396   -1.4841   -1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828   -0.9627   -2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325    1.2678   -5.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074    2.9809   -3.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395    4.1388   -0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716    0.1066    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399   -1.9120    3.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -0.8158    5.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422    1.9036    4.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    2.4141    2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499   -2.9670    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642   -3.8908    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458   -1.5625    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105   -3.0750    2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
 21 22  2  0
 22 23  1  0
  9 29  1  0
 21 19  1  0
 19 18  1  0
  9 10  1  0
 19 20  2  0
  6  7  1  0
 23 24  1  0
  5  4  1  0
 26 27  1  0
 31 32  1  0
 18 11  1  0
 11 12  2  0
 29 31  1  0
 12 13  1  0
 23 25  2  0
 13 15  2  0
 31  5  1  0
 15 16  1  0
 16 18  2  0
 25 26  1  0
 16 17  1  0
  5  6  1  0
 13 14  1  0
 11 10  1  0
 26 28  2  0
  4  2  1  0
  6  8  1  0
  2  1  1  0
 28 21  1  0
  2  3  2  0
 29 30  1  0
 30 52  1  0
 29 51  1  1
  6 37  1  1
  7 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  6
  5 36  1  6
 31 53  1  1
 32 54  1  0
 25 48  1  0
 28 50  1  0
 22 46  1  0
 24 47  1  0
 27 49  1  0
 12 42  1  0
 15 44  1  0
 17 45  1  0
 14 43  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.218  -0.290   4.747  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.030  -1.085   3.493  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.398  -2.241   3.340  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.349  -0.367   2.566  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.131  -0.984   1.267  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.804   0.163   0.292  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.025   1.051   0.058  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.367  -0.291  -0.986  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.208  -1.133  -0.935  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.936  -0.444  -0.407  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.558   0.431  -1.257  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.945   0.047  -2.546  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.574   0.959  -3.389  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.922   0.530  -4.636  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.834   2.256  -2.974  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.480   2.633  -1.682  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.748   3.934  -1.340  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.884   1.718  -0.794  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.589   2.184   0.585  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.244   3.359   0.734  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.736   1.333   1.791  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.689   0.314   1.873  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.766  -0.458   3.029  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.692  -1.458   3.057  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.926  -0.219   4.112  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.008   0.823   4.035  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.211   1.051   5.117  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.906   1.604   2.889  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.468  -2.374  -0.066  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.447  -3.233  -0.679  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.963  -1.990   1.332  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.330  -3.230   1.973  0.00  0.00           O+0
HETATM   33  H   UNK     0      -3.502   0.737   4.502  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.028  -0.731   5.335  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.296  -0.301   5.332  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.048  -1.496   0.948  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.029   0.805   0.723  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.777   1.861  -0.637  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.389   1.494   0.989  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.839   0.481  -0.402  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.040  -1.484  -1.958  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.783  -0.963  -2.913  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.333   1.268  -5.119  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.307   2.981  -3.629  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.240   4.139  -0.523  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.372   0.107   1.054  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.640  -1.912   3.916  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.981  -0.816   5.016  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.242   1.904   4.994  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.184   2.414   2.829  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.450  -2.967   0.027  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.664  -3.891   0.014  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.146  -1.563   1.923  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.111  -3.075   2.547  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4   31    6   36                                             
CONECT    6    7    5    8   37                                             
CONECT    7    6   38   39   40                                             
CONECT    8    9    6                                                       
CONECT    9    8   29   10   41                                             
CONECT   10    9   11                                                       
CONECT   11   18   12   10                                                  
CONECT   12   11   13   42                                                  
CONECT   13   12   15   14                                                  
CONECT   14   13   43                                                       
CONECT   15   13   16   44                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   45                                                       
CONECT   18   19   11   16                                                  
CONECT   19   21   18   20                                                  
CONECT   20   19                                                            
CONECT   21   22   19   28                                                  
CONECT   22   21   23   46                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   47                                                       
CONECT   25   23   26   48                                                  
CONECT   26   27   25   28                                                  
CONECT   27   26   49                                                       
CONECT   28   26   21   50                                                  
CONECT   29    9   31   30   51                                             
CONECT   30   29   52                                                       
CONECT   31   32   29    5   53                                             
CONECT   32   31   54                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    9                                                            
CONECT   42   12                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   17                                                            
CONECT   46   22                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   27                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
CONECT   53   31                                                            
CONECT   54   32                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

RDKit          3D

54 56  0  0  0  0  0  0  0  0999 V2000
   -3.2183   -0.2901    4.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299   -1.0851    3.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982   -2.2414    3.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487   -0.3671    2.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305   -0.9844    1.2670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8036    0.1632    0.2920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0246    1.0510    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -0.2914   -0.9855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -1.1333   -0.9353 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9362   -0.4442   -0.4065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582    0.4308   -1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    0.0466   -2.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744    0.9585   -3.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225    0.5298   -4.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    2.2565   -2.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797    2.6330   -1.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482    3.9344   -1.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837    1.7182   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890    2.1839    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441    3.3586    0.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355    1.3332    1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890    0.3141    1.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658   -0.4584    3.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6925   -1.4584    3.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -0.2185    4.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    0.8227    4.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    1.0514    5.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.6040    2.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -2.3740   -0.0660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4471   -3.2329   -0.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626   -1.9904    1.3321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3302   -3.2303    1.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019    0.7371    4.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284   -0.7306    5.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.3014    5.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482   -1.4964    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0287    0.8050    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7775    1.8613   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893    1.4943    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389    0.4805   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396   -1.4841   -1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828   -0.9627   -2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325    1.2678   -5.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074    2.9809   -3.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395    4.1388   -0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716    0.1066    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399   -1.9120    3.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -0.8158    5.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422    1.9036    4.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1838    2.4141    2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499   -2.9670    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642   -3.8908    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458   -1.5625    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105   -3.0750    2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
 21 22  2  0
 22 23  1  0
  9 29  1  0
 21 19  1  0
 19 18  1  0
  9 10  1  0
 19 20  2  0
  6  7  1  0
 23 24  1  0
  5  4  1  0
 26 27  1  0
 31 32  1  0
 18 11  1  0
 11 12  2  0
 29 31  1  0
 12 13  1  0
 23 25  2  0
 13 15  2  0
 31  5  1  0
 15 16  1  0
 16 18  2  0
 25 26  1  0
 16 17  1  0
  5  6  1  0
 13 14  1  0
 11 10  1  0
 26 28  2  0
  4  2  1  0
  6  8  1  0
  2  1  1  0
 28 21  1  0
  2  3  2  0
 29 30  1  0
 30 52  1  0
 29 51  1  1
  6 37  1  1
  7 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  6
  5 36  1  6
 31 53  1  1
 32 54  1  0
 25 48  1  0
 28 50  1  0
 22 46  1  0
 24 47  1  0
 27 49  1  0
 12 42  1  0
 15 44  1  0
 17 45  1  0
 14 43  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₁₁

Average Mass

450.3960 Da

Monoisotopic Mass

450.11621 Da

IUPAC Name

(2S,3R,4S,5R,6S)-6-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-4,5-dihydroxy-2-methyloxan-3-yl acetate

Traditional Name

(2S,3R,4S,5R,6S)-6-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-4,5-dihydroxy-2-methyloxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C([H])C(O[H])=C1[H])C(=O)C1=C(O[H])C([H])=C(O[H])C([H])=C1O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C21H22O11/c1-8-20(31-9(2)22)18(28)19(29)21(30-8)32-15-7-13(25)6-14(26)16(15)17(27)10-3-11(23)5-12(24)4-10/h3-8,18-21,23-26,28-29H,1-2H3/t8-,18-,19+,20-,21-/m0/s1

InChI Key

SWBFCDGWUODLEJ-YKTMWWCPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hypericum pseudopetiolatum	LOTUS Database	35616633
Hypericum pseudopetiolatum var. kiusianum	JEOL database	Tanaka, N., et al, Chem. Pharm. Bull. 57, 1171 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Benzophenone
Diphenylmethane
Aryl-phenylketone
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Benzoyl
Aryl ketone
Phenol ether
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Vinylogous acid
1,2-diol
Ketone
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.37	ALOGPS
logP	1.78	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	7.1	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	106.29 m³·mol⁻¹	ChemAxon
Polarizability	42.22 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44473623

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yang L, Wang ZM, Wang Y, Li RS, Wang F, Wang K: Phenolic constituents with neuroprotective activities from Hypericum wightianum. Phytochemistry. 2019 Sep;165:112049. doi: 10.1016/j.phytochem.2019.112049. Epub 2019 Jun 20. [PubMed:31229788 ]
Tanaka, N., et al. (2009). Tanaka, N., et al, Chem. Pharm. Bull. 57, 1171 (2009). Chem. Pharm. Bull..

Showing NP-Card for petiolin G (NP0038475)

MOL for NP0038475 (petiolin G)

3D MOL for NP0038475 (petiolin G)

3D SDF for NP0038475 (petiolin G)

3D-SDF for NP0038475 (petiolin G)

PDB for NP0038475 (petiolin G)

3D PDB for NP0038475 (petiolin G)

SMILES for NP0038475 (petiolin G)

INCHI for NP0038475 (petiolin G)

Structure for NP0038475 (petiolin G)

3D Structure for NP0038475 (petiolin G)